1,2,3,4-Tetrahydrocarbazol

1,2,3,4-Tetrahydrocarbazole

HCID 13664CAS 942-01-8

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Grundinformationen

Standard-SMILES: c1ccc2c3c([nH]c2c1)CCCC3
InChIKey: XKLNOVWDVMWTOB-UHFFFAOYSA-N
Summenformel: C12H13N
Durchschnittliche Molmasse: 171,24 g/mol
Monoisotopische Masse: 171,10479942

Überblick

structure in first source

Namen und Bezeichner

Bevorzugter Name: 1,2,3,4-Tetrahydrocarbazole
IUPAC: 2,3,4,9-tetrahydro-1H-carbazole
Lokaler Name: 1,2,3,4-Tetrahydrocarbazol
Englischer Name: 1,2,3,4-Tetrahydrocarbazole
Summenformel: C12H13N
Molmasse: 171.24

Namen und Synonyme

2,3,4,9-Tetrahydro-1H-carbazole1,2,3,4-Tetrahydrocarbazole942-01-81H-Carbazole, 2,3,4,9-tetrahydro-2,3-Tetramethyleneindole2,3-Tetramethylene-1H-indoleCarbazole, 1,2,3,4-tetrahydro-8ZLK0TSX93DTXSID00240969NSC-17329RefChem:71315DTXCID80163460

Weitere Namen anzeigen

AKOS B029742AURORA 15341AKOS BBS-00002900IFLAB-BB F1918-0039TIMTEC-BB SBB0038451,2,3,4-TetrahydrocaOTAVA-BB BB7010090010

1234-THC213-385-7Tetrahydrocarbazole5,6,7,8-TetrahydrocarbazoleCARBAZOLE, 5,6,7,8-TETRAHYDRO-MFCD000049591H-Indole, 2,3-(1,4-butanediyl)-NSC 17329

Datenbank-Bezeichner

CAS: 942-01-8
PubChem CID: 13664
DTXSID: DTXSID00240969
ChEMBL: CHEMBL1911317
UNII: 8ZLK0TSX93
EC Number: 213-385-7
Nikkaji: J3.171.756F、J48.446F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,3
Polarare Oberfläche (TPSA): 15,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 0
Frei drehbare Bindungen: 0
Schwere Atome: 13
Formalladung: 0
Komplexität: 190

Experimentelle und physikochemische Eigenschaften

PolymersNitrogen Compounds -> Amines, Polyaromatic

SpringerMaterials PropertiesDiamagnetic susceptibility

LogP3.0

Physical DescriptionWhite or cream crystalline powder; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 118 · 118-120 °C (lit.)
Siedepunkt: 325 · 325-330 °C (lit.)
Dichte: 1.1459 · 1.1459 (rough estimate)
Brechungsindex: 1.6544 · 1.6544 (estimate)
Flammpunkt: 325 · 325-330°C
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 17.84 · 17.84±0.20(Predicted)
Farbe: White to Orange to Green
Wasserlöslichkeit: Insoluble in water. Solubility in methanol (almost transparency).
BRN: 133771 · 133771
InChI: 1S/C12H13N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1,3,5,7,13H,2,4,6,8H2
InChIKey: XKLNOVWDVMWTOB-UHFFFAOYSA-N
SMILES: C1CCc2c(C1)[nH]c3ccccc23
CAS Datenbank: 942 · 942-01-8(CAS DataBase Reference)
NIST chemische Informationen: 1 H-Carbazole, · 1H-Carbazole, 2,3,4,9-tetrahydro-(942-01-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 74 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See Carbazole.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 2
hs_code: 29339900
RTECS-Nr.: FE6300000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 2 Einträge

BeschreibungTetrahydrocarbazol bildet farblose, wasserunlösliche Kristalle. Die Substanz besitzt nur wissenschaftliches Interesse.

Verwenden1,2,3,4-Tetrahydrocarbazole can be used as a starting material to prepare: Spiro[cyclopentane-1,2′-indolin-3′-one] by photooxygenation. 9-Acyl-1,2,3,4-tetrahydrocarbazoles by N-acylation reactions. Carbazole via palladium-catalyzed asymmetric hydrogenation reaction.